Gaussian 09 GINC-KIMIK2023 CBGUSER 000231365 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 143.54930000000002 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10781.inp" -scrdir="/scratch/" chk=000231365.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 3 4 11 12 5 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 1.8207 1.5291 1.505 1.1113 1.1119 1.5154 1.1155 1.403 1.4031 1.0997 1.0973 1.0988 1.3972 1.09 1.3977 1.0875 1.3987 1.0889 1.3983 1.0886 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 11 1 1 1 2 2 5 2 2 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 2 5 13 5 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 111.6156 109.4077 110.4346 110.3707 110.2723 104.5073 108.0041 107.167 105.2156 113.1886 111.2393 111.5554 120.2436 120.0789 119.6774 111.4786 111.6153 112.1105 107.2767 106.4996 107.5682 120.0196 120.004 119.9728 120.0402 120.2313 119.7284 120.249 119.7841 119.9668 120.2147 119.8288 119.9565 119.7988 120.0883 120.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 1 1 1 2 2 2 13 13 13 2 2 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 5 13 1 5 13 1 5 13 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 75.2528 -166.2673 -39.7328 -162.2961 -43.8163 82.7183 -47.796 70.6839 -162.7816 -84.8071 95.0914 153.2956 -26.8059 38.3341 -141.7674 -57.0574 -177.0047 62.2365 -176.0214 64.0313 -56.7275 57.6117 -62.3356 176.9056 179.9774 0.6573 0.0785 -179.2416 179.9324 -0.0567 -0.1686 179.8423 0.0765 -179.8007 179.3969 -0.4803 0.1041 -179.9262 -179.9068 0.063 -0.1415 179.9418 179.7355 -0.1812 0.0511 179.9677 -179.9187 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 115 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3555 LenP2D= 12340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00446 0.00565 0.01568 0.02075 0.02091 0.02092 0.02104 0.02110 0.02115 0.02117 0.02129 0.02941 0.04477 0.05346 0.05632 0.05774 0.05827 0.09569 0.10298 0.13194 0.14535 0.15984 0.15999 0.16000 0.16000 0.16003 0.16012 0.16037 0.16536 0.17728 0.21985 0.22013 0.22557 0.23042 0.23622 0.25154 0.29543 0.31187 0.32024 0.32410 0.32703 0.33494 0.33840 0.33954 0.34109 0.34937 0.34961 0.35025 0.35112 0.35534 0.41623 0.41803 0.45271 0.45860 0.45992 0.49015 RFO step: Lambda=-1.08431011D-07. 1 2 3 0.00127185 0.00000104 0.00000000 0.00000102 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.63111 2.91598 2.87565 2.09780 2.08924 2.89035 2.08325 2.67876 2.68195 2.08325 2.09334 2.08634 2.67063 2.07085 2.66982 2.07504 2.67203 2.07096 2.67263 2.07114 2.07083 1.99953 1.85205 1.89068 1.91173 1.93888 1.86439 1.89962 1.87774 1.79181 1.98717 1.93974 1.95542 2.11566 2.09796 2.06948 1.94119 1.91404 1.93572 1.89085 1.89103 1.88966 2.10723 2.08301 2.09288 2.11007 2.08628 2.08680 2.09808 2.09103 2.09407 2.09475 2.09360 2.09481 2.08675 2.09838 2.09805 1.20998 -2.97884 -0.75091 -2.96171 -0.86735 1.36059 -0.96513 1.12923 -2.92602 -1.70817 1.41854 2.49673 -0.65975 0.44123 -2.71525 -0.97643 -3.06758 1.12937 -3.08309 1.10894 -0.97729 0.98027 -1.11089 3.08607 3.12268 -0.00646 -0.00427 -3.13340 -3.12154 0.02850 0.00556 -3.12759 0.00061 -3.13886 3.12967 -0.00980 -0.00319 -3.13872 3.12996 -0.00557 0.00185 3.14038 3.14132 -0.00334 -0.00057 -3.13910 3.13495 -0.00358 -0.00010 0.00003 -0.00009 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00007 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00102 0.00028 -0.00001 -0.00003 -0.00012 0.00030 -0.00003 -0.00001 0.00004 -0.00005 -0.00002 -0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00008 -0.00035 0.00007 -0.00013 0.00050 0.00017 0.00040 0.00029 -0.00037 -0.00018 -0.00020 0.00000 0.00010 -0.00010 0.00000 -0.00031 -0.00015 0.00018 0.00016 0.00013 0.00007 -0.00005 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00095 -0.00056 -0.00130 -0.00090 -0.00050 -0.00124 -0.00052 -0.00012 -0.00087 -0.00020 -0.00027 -0.00017 -0.00024 -0.00076 -0.00083 0.00008 0.00005 0.00018 -0.00019 -0.00022 -0.00009 0.00055 0.00052 0.00065 -0.00009 -0.00030 -0.00003 -0.00023 0.00001 0.00026 -0.00005 0.00020 0.00003 0.00009 0.00024 0.00029 0.00013 0.00015 -0.00012 -0.00010 0.00005 0.00010 -0.00001 0.00004 -0.00013 -0.00018 -0.00015 -0.00020 -0.00007 0.00001 -0.00024 -0.00005 0.00012 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00021 0.00007 0.00001 0.00015 0.00004 -0.00007 -0.00001 0.00026 -0.00029 0.00013 0.00003 -0.00005 0.00000 0.00004 -0.00017 0.00010 -0.00010 0.00001 0.00009 0.00007 -0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00048 -0.00073 -0.00082 -0.00065 -0.00090 -0.00100 -0.00069 -0.00094 -0.00103 -0.00059 -0.00085 -0.00029 -0.00055 -0.00042 -0.00069 0.00017 0.00020 0.00010 0.00045 0.00047 0.00038 0.00049 0.00051 0.00042 0.00003 0.00031 0.00029 0.00057 0.00014 -0.00023 -0.00012 -0.00049 -0.00007 -0.00022 -0.00035 -0.00050 -0.00026 -0.00018 0.00010 0.00019 -0.00032 -0.00002 -0.00017 0.00014 0.00049 0.00018 0.00040 0.00009 -0.00109 0.00029 -0.00025 -0.00008 0.00001 0.00032 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00006 -0.00004 0.00005 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00029 -0.00029 0.00008 0.00001 0.00054 0.00011 0.00039 0.00055 -0.00066 -0.00005 -0.00018 -0.00004 0.00010 -0.00006 -0.00017 -0.00021 -0.00025 0.00020 0.00025 0.00020 0.00005 -0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00143 -0.00129 -0.00212 -0.00155 -0.00141 -0.00224 -0.00121 -0.00106 -0.00190 -0.00079 -0.00112 -0.00046 -0.00079 -0.00118 -0.00151 0.00025 0.00025 0.00029 0.00026 0.00026 0.00030 0.00104 0.00104 0.00107 -0.00007 0.00001 0.00026 0.00033 0.00015 0.00004 -0.00018 -0.00029 -0.00004 -0.00013 -0.00011 -0.00020 -0.00013 -0.00002 -0.00002 0.00009 -0.00027 0.00008 -0.00018 0.00018 0.00036 0.00000 0.00025 -0.00011 3.63002 2.91628 2.87540 2.09772 2.08925 2.89067 2.08326 2.67875 2.68199 2.08322 2.09333 2.08632 2.67062 2.07091 2.66977 2.07508 2.67203 2.07096 2.67268 2.07114 2.07085 1.99951 1.85176 1.89039 1.91181 1.93890 1.86493 1.89973 1.87813 1.79236 1.98651 1.93969 1.95525 2.11561 2.09806 2.06942 1.94101 1.91383 1.93548 1.89105 1.89129 1.88986 2.10728 2.08301 2.09283 2.11010 2.08628 2.08678 2.09807 2.09099 2.09412 2.09476 2.09358 2.09483 2.08673 2.09840 2.09806 1.20855 -2.98013 -0.75303 -2.96326 -0.86875 1.35835 -0.96634 1.12817 -2.92792 -1.70896 1.41741 2.49627 -0.66055 0.44005 -2.71676 -0.97618 -3.06734 1.12966 -3.08283 1.10920 -0.97699 0.98130 -1.10985 3.08714 3.12261 -0.00645 -0.00400 -3.13307 -3.12139 0.02854 0.00538 -3.12788 0.00057 -3.13899 3.12956 -0.01000 -0.00332 -3.13874 3.12994 -0.00548 0.00157 3.14046 3.14114 -0.00316 -0.00021 -3.13910 3.13520 -0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.005550 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040464e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 3 4 11 12 5 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 1.9215 1.5431 1.5217 1.1101 1.1056 1.5295 1.1024 1.4175 1.4192 1.1024 1.1077 1.104 1.4132 1.0958 1.4128 1.0981 1.414 1.0959 1.4143 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 11 1 1 1 2 2 5 2 2 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 2 5 13 5 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 114.5649 106.1145 108.328 109.534 111.0898 106.8218 108.8405 107.5866 102.6631 113.8566 111.1391 112.0374 121.2182 120.2043 118.5722 111.2217 109.6664 110.9088 108.3377 108.3483 108.2696 120.7351 119.3479 119.9131 120.8982 119.5351 119.565 120.2111 119.8071 119.9816 120.0205 119.9547 120.0239 119.5621 120.2281 120.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 1 1 1 2 2 2 13 13 13 2 2 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 5 13 1 5 13 1 5 13 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 69.3267 -170.6751 -43.0238 -169.6936 -49.6954 77.9559 -55.2981 64.7001 -167.6486 -97.8709 81.2761 143.0518 -37.8011 25.2806 -155.5724 -55.9454 -175.7596 64.7083 -176.6483 63.5375 -55.9946 56.1651 -63.6492 176.8187 178.9162 -0.3699 -0.2444 -179.5305 -178.8508 1.633 0.3186 -179.1976 0.035 -179.8435 179.3171 -0.5614 -0.1827 -179.8353 179.3333 -0.3192 0.1059 179.9306 179.9842 -0.1912 -0.0327 -179.8574 179.6195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.715469 0.000000 1.820668 1.529055 0.000000 3.274888 1.505021 2.509694 0.000000 2.690727 2.541508 1.515409 3.855919 0.000000 3.290230 2.522022 3.298222 1.403004 4.724661 0.000000 4.452195 2.520032 3.388597 1.403113 4.619839 2.426209 0.000000 4.468937 3.805222 4.535573 2.425280 6.011780 1.397189 2.796732 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22406 0.97383 1.01187 1.07942 0.92646 1.80260 1.78344 1.80260 0.22744 0.22900 0.22768 0.92004 0.67665 0.91771 0.96386 0.55025 0.97536 1.17424 0.81414 0.72149 0.67692 0.87628 0.93082 0.88037 0.06052 0.29368 0.13449 1.17448 0.81400 0.73353 0.69349 0.91495 0.70883 0.93626 0.10249 0.04874 0.20986 1.17437 0.81395 0.75737 0.36651 0.89211 0.92181 0.78334 -0.12448 -0.22696 0.14711 1.17422 0.81431 0.72680 0.66366 0.87069 0.91968 0.93490 0.12746 0.20438 0.22256 1.17437 0.81402 0.75494 0.53022 0.91629 0.92809 0.78251 0.09035 0.14228 0.24016 1.17436 0.81403 0.75216 0.53653 0.91197 0.92903 0.78880 0.09384 0.20104 0.23315 1.17439 0.81411 0.75629 0.50905 0.91079 0.93537 0.77507 0.02438 0.12691 0.21058 1.17439 0.81413 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2.578579 0.000000 2.794195 2.574794 1.529505 3.937133 0.000000 3.553720 2.561467 3.507580 1.417539 4.890634 0.000000 4.381338 2.550071 3.351142 1.419229 4.657965 2.438850 0.000000 4.667558 3.860884 4.732110 2.460555 6.187025 1.413237 2.818754 0.000000 5.326163 3.854481 4.617545 2.463640 6.004645 2.822883 1.412805 2.443936 0.000000 5.449950 4.370751 5.191765 2.849198 6.664518 2.451041 2.448595 1.413978 1.414297 0.000000 3.790807 1.110109 2.136426 2.162792 2.695186 3.390540 2.714229 4.571564 4.095421 4.857157 0.000000 2.922636 1.105579 2.162474 2.179153 2.846075 2.705046 3.436266 4.102327 4.619419 4.888167 1.779046 0.000000 2.415820 2.196204 1.102406 2.741097 2.195451 3.783475 3.066358 4.784831 4.239696 4.976982 2.606514 3.082733 0.000000 2.932358 3.529760 2.185266 4.755252 1.102410 5.641298 5.403203 6.879461 6.685140 7.336896 3.733360 3.824287 2.533123 0.000000 3.797214 2.854897 2.169538 4.207225 1.107745 5.360112 4.682186 6.612458 6.075091 6.919824 2.523294 3.275346 2.559230 1.791876 0.000000 3.012488 2.813818 2.182564 4.281137 1.104043 5.047983 5.224457 6.427754 6.567841 7.086428 2.982757 2.641443 3.110417 1.788992 1.792429 0.000000 3.281912 2.765099 3.616749 2.175543 4.846866 1.095848 3.432450 2.177784 3.918693 3.442660 3.710640 2.487501 4.142524 5.576316 5.464125 4.788027 0.000000 4.752600 2.749903 3.354340 2.180917 4.429560 3.435490 1.098062 3.916761 2.175468 3.440636 2.532378 3.766293 2.918703 5.151924 4.218829 5.120161 4.341788 0.000000 5.200249 4.736651 5.566765 3.449871 6.997823 2.176688 3.914647 1.095902 3.438360 2.179233 5.515817 4.799475 5.692537 7.656065 7.513158 7.141532 2.504492 5.012656 0.000000 6.227180 4.727115 5.394370 3.453630 6.710334 3.918863 2.177968 3.438678 1.095999 2.180054 4.803546 5.572003 4.866106 7.345338 6.657963 7.365143 5.014682 2.501861 4.346399 0.000000 6.412332 5.466576 6.252210 3.945035 7.737135 3.444702 3.442749 2.181823 2.181914 1.095838 5.932155 5.964756 5.977968 8.376463 7.988758 8.173518 4.348406 4.346166 2.513319 2.514083 0.000000 2.2244926 0.6343263 0.5494555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3545 LenP2D= 12237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.854473280983 -808.923686705775 -0.069213424791 -809.040980191961 -0.117293486186 -809.041369829579 -0.000389637618 -809.045166878418 -0.003797048839 -809.045211074245 -0.000044195827 -809.045237563001 -0.000026488756 -809.045300614144 -0.000063051142 -809.045300648419 -0.000000034275 -809.045300741230 -0.000000092811 -809.045300796940 -0.000000055710 -809.045300799957 -0.000000003017 -809.045300800326 -0.000000000369 -809.045300800349 -0.000000000024 -809.045300800340 0.000000000010 -809.045300800 15 8.062898814801e+02 -3.049288048746e+03 8.609878556241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98854443e-02 -7.76555993e-01 1.45466441e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003577829 0.033974166 -0.008036260 -0.001193354 -0.005625404 0.011314014 0.000864939 -0.023772281 -0.002327911 0.006447495 -0.003187662 0.007950027 0.011811184 -0.003314012 -0.002159914 0.001088447 0.006180540 0.002508499 0.000453014 -0.002852808 -0.001037843 -0.003952207 0.009784077 -0.000083961 -0.006107567 -0.008474468 -0.004504844 -0.009407704 0.001704565 -0.002916487 0.000136185 0.000249972 -0.004844095 0.002721444 0.000247821 -0.005041999 0.002246759 0.001238402 0.007921519 0.000873684 0.000815736 -0.003181194 -0.002395835 -0.006241832 0.000218664 -0.001346917 0.002194400 0.004372179 0.001772562 0.001619469 0.001919405 0.003098539 -0.005809013 0.000648731 -0.002119460 0.004366575 0.000273920 -0.003196115 -0.003853570 -0.001575764 -0.005372922 0.000755328 -0.001416686 0.033974166 0.006870124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.052358771412 -809.052505366399 -0.000146594987 -809.052504456577 0.000000909821 -809.052506337467 -0.000001880890 -809.052563024948 -0.000056687481 -809.052563097421 -0.000000072473 -809.052563053900 0.000000043522 -809.052563200232 -0.000000146333 -809.052563201658 -0.000000001426 -809.052563201756 -0.000000000097 -809.052563201772 -0.000000000016 -809.052563201766 0.000000000005 -809.052563202 12 8.058008826870e+02 -3.027565093911e+03 8.504530910347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.673299 -9.966100 -9.915793 -9.914030 -9.905891 -9.905192 -9.904588 -9.904204 -9.902125 -9.902123 -9.152106 -6.977385 -6.964516 -6.964376 -0.784322 -0.764810 -0.701884 -0.673539 -0.671703 -0.623659 -0.546441 -0.540545 -0.518930 -0.461340 -0.428244 -0.414319 -0.398198 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15.955895 15.955070 15.956173 15.956142 15.955652 15.955899 21.398159 20.480146 20.496845 20.497081 1.608204 1.827854 2.034169 1.810206 1.738138 1.510233 1.429166 1.558422 1.405182 0.977829 1.198548 1.293755 1.245075 1.155847 1.239124 1.186340 1.215957 1.248449 1.214725 1.141759 1.549593 1.456621 1.382428 2.283867 2.257682 1.205783 1.229141 1.395894 1.518102 2.268025 1.147896 1.311842 1.264280 1.089755 1.237695 1.101829 1.160330 1.135320 1.306455 1.217674 1.278348 1.149526 1.122539 1.112627 1.656535 0.880485 1.088658 1.324980 1.215092 1.312142 1.317347 1.246109 1.519329 1.489399 1.476879 1.407944 1.733557 1.640418 1.785842 1.650182 1.953915 1.908152 1.956171 1.892106 1.785991 2.117144 1.855414 2.137400 2.088125 1.874025 1.997060 2.206900 2.456407 2.120837 2.994786 2.191742 2.496812 2.183787 2.846582 2.666505 2.843737 3.112553 3.054116 2.912726 3.051171 2.982880 2.946253 3.187597 3.080095 3.040125 2.885265 2.816411 2.734532 2.602441 2.682666 2.728802 2.628678 2.636377 2.694445 2.735008 2.775890 2.908472 16.526334 16.558738 16.527496 34.773193 57.409301 57.413182 57.407484 57.406309 57.390353 57.391579 57.383772 57.395801 57.381672 561.743736 8.058008826870D+02 PT673.800S Wed Jan 3 13:20:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C H H H H H H H H H H H -0.036055 -0.562955 -0.336635 0.494860 -0.658665 -0.373236 -0.434915 -0.236949 -0.227297 -0.245621 0.211111 0.245679 0.287712 0.244349 0.215537 0.235635 0.252680 0.237116 0.228967 0.227266 0.231415 0.00000 -9.90519 -9.90459 -9.90420 -9.90213 -9.90212 -9.15211 -6.97738 -6.96452 -6.96438 -0.78432 -0.76481 -0.70188 -0.67354 -0.67170 -0.62366 -0.54644 -0.54054 -0.51893 -0.46134 -0.42824 -0.41432 -0.39820 -0.39252 -0.38457 -0.37155 -0.34859 -0.34362 -0.33233 -0.31442 -0.30988 -0.29687 -0.29531 -0.24456 -0.24343 -0.22331 -0.21842 -0.03773 -0.03674 -0.02341 0.08264 0.08683 0.10141 0.10826 0.11360 0.13056 0.13770 0.14426 0.15132 0.16172 0.16335 0.16997 0.18217 0.19446 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-0.05186 0.00391 2.62202 -1.52093 2.57790 0.05370 -0.60511 -0.37394 -0.33653 -0.45527 -0.14279 -0.17232 -0.18642 0.22172 0.48241 0.38637 -1.02979 -0.35985 -0.07684 0.03896 0.73907 1.13528 0.40149 -1.17975 -1.35591 -0.11651 0.53850 0.99663 3.45843 0.13294 0.57051 -2.28157 -0.00856 -0.02232 0.01705 0.00130 -0.09069 0.08624 -0.09098 -0.01226 0.02299 -0.02383 -0.06450 0.01242 -0.03944 -0.00044 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97401 1.01221 1.07909 0.93230 1.80243 1.78421 1.80085 0.22777 0.22941 0.22816 0.91426 0.68042 0.89143 0.98351 0.61539 0.96679 1.17426 0.81415 0.72331 0.68128 0.86879 0.93343 0.87670 0.06438 0.26752 0.13513 1.17460 0.81398 0.73639 0.70449 0.90607 0.68539 0.91430 0.08567 0.10515 0.17897 1.17441 0.81399 0.75673 0.38926 0.88270 0.90621 0.78690 -0.12709 -0.21110 0.12233 1.17424 0.81435 0.72686 0.67297 0.86542 0.91487 0.93229 0.12471 0.19334 0.22169 1.17441 0.81404 0.75481 0.54907 0.90788 0.91103 0.78781 0.09879 0.14935 0.24804 1.17440 0.81405 0.75136 0.55134 0.90533 0.91497 0.79068 0.08952 0.18827 0.22356 1.17442 0.81415 0.75629 0.51835 0.90250 0.92029 0.77978 0.03269 0.12659 0.19910 1.17442 0.81415 0.75578 0.51752 0.90406 0.91427 0.78482 0.04953 0.08231 0.23030 1.17442 0.81418 0.75533 0.53251 0.92057 0.89734 0.78404 0.15244 -0.00341 0.21282 0.50894 0.28539 0.51003 0.24992 0.51357 0.20558 0.50818 0.24566 0.50728 0.28381 0.50774 0.25833 0.51556 0.24313 0.51655 0.25750 0.51609 0.25869 0.51630 0.26003 0.51596 0.25632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C H H H H H H H H H H H -0.090092 -0.538961 -0.305018 0.505652 -0.640742 -0.395221 -0.403484 -0.224168 -0.227177 -0.240225 0.205666 0.240057 0.280851 0.246160 0.208914 0.233927 0.241310 0.225943 0.225221 0.223671 0.227716 0.00000 5.12396009e-02 -8.72816600e-01 3.48901812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1302 -2.2185 0.8868 2.3927 -62.1058 -64.1244 -69.6736 -6.4974 4.4233 4.0426 3.1954 1.1768 -4.3723 -6.4974 4.4233 4.0426 -71.9864 -25.0799 22.7043 -29.2938 -18.1685 2.3955 -14.6965 -9.0230 9.0147 0.1979 -1981.9208 -501.7075 -243.9446 -75.5798 79.0229 -42.6053 32.0431 42.7181 26.1549 -428.1381 -395.2267 -128.8855 27.9972 20.5053 -9.5801 0 -809.0525632 5.292E-9 4.254E-5 2.3757325,0.8749549,-3.2506874,-4.8306695,3.2886217,3.00555 C01 [X(C9H11Cl1)] 0.0512396 -0.8728166 0.3489018 @ -0.000029905 -0.000079184 0.000042564 -0.000095474 -0.000012724 0.000101065 -0.000025035 0.000156485 -0.000140294 0.000080719 -0.000018142 0.000037545 0.000121097 -0.000031465 0.000060214 -0.000020095 -0.000024726 -0.000007798 -0.000027097 0.000016535 -0.000010893 0.000009523 -0.000005295 -0.000004803 0.000025789 -0.000011679 -0.000010534 -0.000010405 -0.000005715 0.000022860 0.000006079 -0.000006734 -0.000055749 0.000014307 0.000026081 -0.000023937 0.000006597 -0.000016083 0.000009240 -0.000026127 0.000023316 -0.000009343 -0.000018055 0.000001770 -0.000013223 -0.000029603 0.000014120 0.000002081 0.000005518 0.000012213 0.000005905 0.000013960 -0.000012972 -0.000012637 -0.000004429 -0.000008069 0.000016252 0.000007059 -0.000008159 -0.000007094 -0.000004424 -0.000009573 -0.000001424 143.54930000000002 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000231365 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11277.inp" -scrdir="/scratch/" chk=000231365-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000048 0.104080 0.035087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.582218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.2585523194 130 296 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826347 0.000000 1.921498 1.543072 0.000000 3.356222 1.521726 2.578578 0.000000 2.794195 2.574794 1.529506 3.937133 0.000000 3.553720 2.561468 3.507580 1.417539 4.890634 0.000000 4.381337 2.550072 3.351142 1.419230 4.657965 2.438850 0.000000 4.667558 3.860885 4.732110 2.460555 6.187025 1.413238 2.818755 0.000000 5.326162 3.854481 4.617545 2.463641 6.004645 2.822882 1.412805 2.443936 0.000000 5.449950 4.370752 5.191764 2.849198 6.664518 2.451040 2.448595 1.413978 1.414297 0.000000 3.790806 1.110109 2.136426 2.162792 2.695186 3.390540 2.714230 4.571565 4.095422 4.857158 0.000000 2.922635 1.105579 2.162474 2.179153 2.846074 2.705046 3.436267 4.102328 4.619420 4.888168 1.779047 0.000000 2.415820 2.196205 1.102407 2.741097 2.195451 3.783476 3.066358 4.784832 4.239696 4.976983 2.606514 3.082733 0.000000 2.932358 3.529760 2.185267 4.755252 1.102410 5.641298 5.403203 6.879462 6.685140 7.336896 3.733361 3.824288 2.533123 0.000000 3.797213 2.854896 2.169538 4.207225 1.107745 5.360112 4.682186 6.612458 6.075091 6.919824 2.523294 3.275346 2.559230 1.791877 0.000000 3.012488 2.813818 2.182565 4.281136 1.104043 5.047983 5.224457 6.427754 6.567842 7.086428 2.982756 2.641443 3.110417 1.788992 1.792429 0.000000 3.281911 2.765100 3.616748 2.175542 4.846865 1.095848 3.432450 2.177785 3.918693 3.442660 3.710641 2.487501 4.142524 5.576316 5.464125 4.788027 0.000000 4.752599 2.749904 3.354340 2.180917 4.429559 3.435490 1.098062 3.916762 2.175468 3.440636 2.532379 3.766293 2.918703 5.151924 4.218828 5.120161 4.341788 0.000000 5.200249 4.736652 5.566764 3.449872 6.997823 2.176689 3.914647 1.095902 3.438361 2.179233 5.515818 4.799476 5.692537 7.656065 7.513158 7.141532 2.504492 5.012657 0.000000 6.227180 4.727116 5.394370 3.453631 6.710334 3.918863 2.177968 3.438679 1.095999 2.180054 4.803547 5.572004 4.866106 7.345339 6.657963 7.365143 5.014682 2.501861 4.346400 0.000000 6.412331 5.466576 6.252210 3.945035 7.737135 3.444702 3.442748 2.181823 2.181914 1.095837 5.932155 5.964756 5.977968 8.376463 7.988758 8.173518 4.348406 4.346167 2.513319 2.514083 0.000000 C9H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21ClCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2244927 0.6343263 0.5494556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3545 LenP2D= 12237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.876480815290 -808.939528177919 -0.063047362629 -809.046992485522 -0.107464307603 -809.047043260542 -0.000050775020 -809.052482493919 -0.005439233377 -809.052512344946 -0.000029851027 -809.052539440233 -0.000027095287 -809.052541162923 -0.000001722690 -809.052559898670 -0.000018735748 -809.052560010261 -0.000000111591 -809.052559978754 0.000000031508 -809.052560068199 -0.000000089445 -809.052560071856 -0.000000003657 -809.052560072023 -0.000000000167 -809.052560072024 -0.000000000002 -809.052560072024 0.000000000000 -809.052560072 16 8.058008237242e+02 -3.027564839124e+03 8.504529030081e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 1.85D+02 6.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 4.18D+01 9.74D-01. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.28D-01 6.91D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 4.60D-05 6.43D-04. 33 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 4.92D-09 8.43D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 6.27D-13 9.32D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 3.58D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.132 -8.217 107.024 12.292 8.967 68.875 197.971 -14.578 217.676 32.067 27.133 118.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.100S Wed Jan 3 13:22:53 2018 -100.67330 -9.96610 -9.91580 -9.91403 -9.90590 -9.90520 -9.90459 -9.90420 -9.90213 -9.90212 -9.15211 -6.97739 -6.96452 -6.96438 -0.78432 -0.76481 -0.70189 -0.67354 -0.67171 -0.62366 -0.54644 -0.54055 -0.51893 -0.46133 -0.42825 -0.41432 -0.39820 -0.39252 -0.38458 -0.37156 -0.34859 -0.34362 -0.33233 -0.31443 -0.30989 -0.29688 -0.29531 -0.24456 -0.24343 -0.22331 -0.21842 -0.03773 -0.03674 -0.02342 0.08264 0.08682 0.10141 0.10825 0.11359 0.13056 0.13770 0.14426 0.15132 0.16173 0.16335 0.16997 0.18217 0.19446 0.21215 0.21953 0.24210 0.25035 0.26730 0.26911 0.28334 0.29718 0.30571 0.32220 0.32454 0.33216 0.33970 0.35106 0.36590 0.37292 0.37922 0.39483 0.40300 0.40818 0.41425 0.43416 0.44259 0.46171 0.48415 0.49793 0.53610 0.54560 0.59741 0.61611 0.62415 0.63425 0.65194 0.66979 0.72808 0.74763 0.75330 0.79288 0.85172 0.89520 0.91199 0.91881 0.93833 0.95255 0.99182 1.03096 1.05896 1.07553 1.07959 1.11254 1.13627 1.13951 1.16420 1.21982 1.23159 1.32949 1.37161 1.48706 5.92128 5.94179 5.95694 8.70174 22.31325 22.48299 22.55270 22.55481 22.61764 22.63979 22.66777 22.67664 22.77793 217.57834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C H H H H H H H H H H H -0.090082 -0.538893 -0.305127 0.505599 -0.640737 -0.395117 -0.403531 -0.224237 -0.227210 -0.240139 0.205657 0.240042 0.280892 0.246165 0.208915 0.233925 0.241300 0.225976 0.225256 0.223683 0.227662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.090082 -0.093193 -0.024236 0.505599 0.048268 -0.153818 -0.177554 0.001019 -0.003527 -0.012476 0.00000 2.80083733e-04 -9.13274586e-01 2.28202507e-01 1.24132208e+02 -8.21708362e+00 1.07024357e+02 1.22915745e+01 8.96663605e+00 6.88752728e+01 -14.1639 -0.0008 0.0020 0.0027 4.0130 11.1224 31.6355 60.9897 88.7471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3017 60.9052 88.7410 203.0143 233.4842 282.0037 326.4519 355.1932 378.2977 404.3788 496.7874 552.7509 592.9257 617.1824 704.9363 753.2533 810.6148 852.9231 886.7182 896.2920 925.3572 975.7328 990.4749 995.1746 1003.9328 1027.1373 1075.6622 1092.3149 1121.3810 1163.0976 1172.5253 1188.4697 1216.5477 1260.0829 1282.8819 1327.0897 1342.5561 1383.8087 1391.9466 1440.4877 1452.3176 1462.1272 1475.6401 1484.7586 1594.6634 1615.5615 2972.1521 2982.5428 3044.9595 3065.9361 3081.3023 3108.0852 3108.9525 3124.2747 3135.7797 3147.1591 3163.3647 4.4617 4.8111 3.8001 5.6296 1.1116 2.7219 2.9143 3.0595 2.4767 2.8061 3.0937 4.1797 4.2702 6.3287 1.7539 1.9738 3.1931 1.2520 1.6793 1.8746 1.4808 1.3948 5.7764 1.3312 1.5312 2.1724 1.6080 2.3495 1.6547 1.2729 1.0533 1.1167 2.3853 1.2631 1.3281 1.3024 1.4632 7.7199 1.2179 2.1090 1.1004 1.0628 1.0536 2.3315 6.0674 6.1561 1.0623 1.0397 1.0946 1.0920 1.0940 1.0978 1.0901 1.0857 1.0913 1.0961 1.1016 0.0024 0.0105 0.0176 0.1367 0.0357 0.1275 0.1830 0.2274 0.2088 0.2703 0.4499 0.7524 0.8845 1.4203 0.5135 0.6598 1.2362 0.5366 0.7780 0.8873 0.7471 0.7824 3.3388 0.7768 0.9093 1.3503 1.0962 1.6517 1.2260 1.0146 0.8532 0.9293 2.0799 1.1816 1.2878 1.3515 1.5539 8.7100 1.3903 2.5784 1.3674 1.3387 1.3517 3.0283 9.0905 9.4668 5.5292 5.4494 5.9797 6.0479 6.1199 6.2483 6.2082 6.2442 6.3223 6.3962 6.4946 0.7133 1.3965 0.5848 0.6771 0.3297 0.8162 1.1809 1.8514 4.3962 0.0421 10.9908 26.6684 10.8248 0.2859 54.4966 38.0732 4.2530 0.2709 2.7479 4.3147 1.9567 0.2650 0.1762 0.0332 12.6038 6.3906 18.8714 5.4453 17.8005 11.3355 0.4626 0.2795 0.2480 18.5783 1.9198 1.4010 3.5336 0.2416 18.1225 9.1723 3.3544 18.4237 8.5888 16.0784 1.2992 5.2452 16.6741 34.9701 4.2944 3.1586 31.9561 17.9999 18.9438 0.3300 18.2748 40.9693 18.6484 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 0.08 0.15 -0.01 -0.03 -0.07 -0.01 0.05 -0.06 -0.01 -0.03 -0.04 -0.03 -0.04 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